Path integral Monte Carlo simulations of silicates - art. no. 045204

Authors
Rickwardt, C Nielaba, P Muser, MH Binder, K
Citation
C. Rickwardt et al., Path integral Monte Carlo simulations of silicates - art. no. 045204, PHYS REV B, 6304(4), 2001, pp. 5204
Citations number
35
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6304
Issue
4
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010115)6304:4<5204:PIMCSO>2.0.ZU;2-7
Abstract
We investigate the thermal expansion of crystalline SiO2 in the beta -crist obalite and the beta -quartz structure with path integral Monte Carlo (PIMC ) techniques. This simulation method allows to treat low-temperature quantu m effects properly. At temperatures below the Debye temperature, thermal pr operties obtained with PIMC agree better with experimental results than tho se obtained with classical Monte Carlo methods.